Crystallography Open Database

Information card for entry 4114452

Preview

Coordinates	4114452.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H33 N O W
Calculated formula	C21 H33 N O W
SMILES	[W]123456([c]7([c]1([c]3([c]4([c]27C)C)C)C)C)([CH](=C(C)C[C@H]1CCCC[C@@H]61)C5)N=O.[W]123456([c]7([c]1([c]3([c]4([c]27C)C)C)C)C)([CH](=C(C)C[C@@H]1CCCC[C@H]61)C5)N=O
Title of publication	Thermal Activation of Hydrocarbon C-H Bonds Initiated by a Tungsten Allyl Complex
Authors of publication	Stephen H. K. Ng; Craig S. Adams; Trevor W. Hayton; Peter Legzdins; Brian O. Patrick
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	15210 - 15223
a	14.8888 ± 0.001 Å
b	14.7065 ± 0.0009 Å
c	17.8503 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	3908.5 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0456
Residual factor for significantly intense reflections	0.0331
Weighted residual factors for significantly intense reflections	0.0803
Weighted residual factors for all reflections included in the refinement	0.0825
Goodness-of-fit parameter for all reflections included in the refinement	0.888
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178915 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/44.	4114452.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114452.cif
67778	2012-10-04	cif/ Adding structures of 4114452 via cif-deposit CGI script.	4114452.cif